7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide

C19H19FIN5O3 — CID 87922689

IUPAC7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOC2CCCCO2)cc2n[nH]nc2c1F
InChIInChI=1S/C19H19FIN5O3/c1-10-8-11(21)5-6-13(10)22-17-12(9-14-18(16(17)20)24-26-23-14)19(27)25-29-15-4-2-3-7-28-15/h5-6,8-9,15,22H,2-4,7H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyCUUGBOZEFBVTCW-UHFFFAOYSA-N
MW511.30 g/mol
LogP3.94
Rot. Bonds5

About 7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide

7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide (PubChem CID 87922689) has the molecular formula C19H19FIN5O3 and a molecular weight of 511.30 g/mol. Its IUPAC name is 7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound Name7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide
PubChem CID87922689
Molecular FormulaC19H19FIN5O3
Molecular Weight511.30 g/mol
Exact Mass511.05
IUPAC Name7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOC2CCCCO2)cc2n[nH]nc2c1F
InChIInChI=1S/C19H19FIN5O3/c1-10-8-11(21)5-6-13(10)22-17-12(9-14-18(16(17)20)24-26-23-14)19(27)25-29-15-4-2-3-7-28-15/h5-6,8-9,15,22H,2-4,7H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyCUUGBOZEFBVTCW-UHFFFAOYSA-N
XLogP3.94
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.30
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide?
The IUPAC name of 7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide (CID 87922689) is 7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for 7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide?
The canonical SMILES for 7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide is Cc1cc(I)ccc1Nc1c(C(=O)NOC2CCCCO2)cc2n[nH]nc2c1F.
What is the InChIKey of 7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide?
The InChIKey is CUUGBOZEFBVTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FIN5O3/c1-10-8-11(21)5-6-13(10)22-17-12(9-14-18(16(17)20)24-26-23-14)19(27)25-29-15-4-2-3-7-28-15/h5-6,8-9,15,22H,2-4,7H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of 7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide?
7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide has a molecular weight of 511.30 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(4-iodo-2-methylanilino)-N-(oxan-2-yloxy)-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 87922689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).